REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1m2m_1_A DATA FIRST_RESID 3 DATA SEQUENCE AVKYYTLEEI QKHNNSKSTW LILHYKVYDL TKFLEEHPGG EAVLRAQAGG DATA SEQUENCE DATANFEAVG HSTDARELSK TFIIGELHPD DR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.472 177.584 -0.186 0.000 1.274 3 A CA 0.000 51.956 52.037 -0.135 0.000 0.836 3 A CB 0.000 18.918 19.000 -0.136 0.000 0.831 4 V N 1.073 120.831 119.914 -0.260 0.000 2.530 4 V HA 0.519 4.635 4.120 -0.006 0.000 0.282 4 V C 0.258 176.040 176.094 -0.520 0.000 1.048 4 V CA 0.013 62.093 62.300 -0.366 0.000 0.997 4 V CB 1.023 32.588 31.823 -0.429 0.000 0.987 4 V HN 0.840 nan 8.190 nan 0.000 0.477 5 K N 5.747 125.893 120.400 -0.423 0.000 2.185 5 K HA 0.416 4.733 4.320 -0.006 0.000 0.269 5 K C -1.662 174.668 176.600 -0.449 0.000 0.987 5 K CA -0.530 55.495 56.287 -0.437 0.000 0.865 5 K CB 0.861 33.159 32.500 -0.336 0.000 1.090 5 K HN 0.665 nan 8.250 nan 0.000 0.450 6 Y N 2.700 122.819 120.300 -0.302 0.000 2.361 6 Y HA 0.329 4.875 4.550 -0.007 0.000 0.332 6 Y C -0.778 174.938 175.900 -0.306 0.000 1.101 6 Y CA -0.577 57.398 58.100 -0.209 0.000 1.137 6 Y CB 1.125 39.513 38.460 -0.121 0.000 1.207 6 Y HN 0.425 nan 8.280 nan 0.000 0.463 7 Y N 0.147 120.608 120.300 0.269 0.000 2.425 7 Y HA 0.414 4.961 4.550 -0.005 0.000 0.344 7 Y C 0.404 176.433 175.900 0.215 0.000 0.969 7 Y CA -1.278 56.962 58.100 0.233 0.000 1.052 7 Y CB 1.911 40.511 38.460 0.233 0.000 1.215 7 Y HN 0.609 nan 8.280 nan 0.000 0.451 8 T N -0.551 114.195 114.554 0.320 0.000 2.849 8 T HA 0.133 4.480 4.350 -0.006 0.000 0.284 8 T C 0.925 175.741 174.700 0.192 0.000 1.004 8 T CA -0.677 61.533 62.100 0.183 0.000 1.021 8 T CB 0.956 69.864 68.868 0.066 0.000 1.013 8 T HN 0.591 nan 8.240 nan 0.000 0.527 9 L N 0.731 122.028 121.223 0.123 0.000 2.079 9 L HA -0.016 4.320 4.340 -0.006 0.000 0.210 9 L C 2.665 179.596 176.870 0.102 0.000 1.081 9 L CA 1.755 56.663 54.840 0.114 0.000 0.752 9 L CB -1.091 41.010 42.059 0.071 0.000 0.896 9 L HN 0.858 nan 8.230 nan 0.000 0.433 10 E N -1.079 119.167 120.200 0.077 0.000 2.077 10 E HA -0.277 4.069 4.350 -0.006 0.000 0.193 10 E C 1.985 178.629 176.600 0.072 0.000 0.989 10 E CA 1.249 57.682 56.400 0.054 0.000 0.800 10 E CB 0.084 29.803 29.700 0.032 0.000 0.746 10 E HN 0.446 nan 8.360 nan 0.000 0.452 11 E N 0.929 121.211 120.200 0.136 0.000 2.107 11 E HA -0.111 4.236 4.350 -0.006 0.000 0.191 11 E C 1.808 178.533 176.600 0.207 0.000 0.982 11 E CA 0.778 57.286 56.400 0.181 0.000 0.809 11 E CB -0.122 29.770 29.700 0.320 0.000 0.756 11 E HN 0.226 nan 8.360 nan 0.000 0.459 12 I N 0.475 121.206 120.570 0.269 0.000 2.226 12 I HA -0.274 3.892 4.170 -0.006 0.000 0.245 12 I C 2.345 178.557 176.117 0.158 0.000 1.100 12 I CA 1.203 62.694 61.300 0.319 0.000 1.374 12 I CB -0.284 37.903 38.000 0.313 0.000 1.057 12 I HN 0.172 nan 8.210 nan 0.000 0.413 13 Q N 0.694 120.544 119.800 0.085 0.000 2.297 13 Q HA -0.202 4.134 4.340 -0.006 0.000 0.208 13 Q C 1.925 177.881 176.000 -0.074 0.000 0.981 13 Q CA 1.151 56.964 55.803 0.017 0.000 0.876 13 Q CB -0.023 28.724 28.738 0.014 0.000 0.921 13 Q HN 0.470 nan 8.270 nan 0.000 0.446 14 K N -0.282 120.020 120.400 -0.163 0.000 2.366 14 K HA -0.033 4.284 4.320 -0.006 0.000 0.198 14 K C 0.220 176.483 176.600 -0.562 0.000 1.044 14 K CA 0.482 56.559 56.287 -0.349 0.000 0.973 14 K CB 0.258 32.494 32.500 -0.439 0.000 0.767 14 K HN 0.304 nan 8.250 nan 0.000 0.475 15 H N 1.661 120.506 119.070 -0.376 0.000 2.588 15 H HA 0.087 4.641 4.556 -0.004 0.000 0.223 15 H C -0.001 175.195 175.328 -0.220 0.000 1.804 15 H CA -0.023 55.735 56.048 -0.482 0.000 1.269 15 H CB -0.193 28.881 29.762 -1.147 0.000 1.670 15 H HN 0.283 nan 8.280 nan 0.000 0.539 16 N N 0.996 119.634 118.700 -0.104 0.000 2.433 16 N HA -0.036 4.701 4.740 -0.006 0.000 0.270 16 N C -0.471 175.014 175.510 -0.042 0.000 1.354 16 N CA -0.508 52.519 53.050 -0.039 0.000 0.889 16 N CB -0.019 38.448 38.487 -0.034 0.000 1.285 16 N HN 0.419 nan 8.380 nan 0.000 0.503 17 N N -2.118 116.551 118.700 -0.052 0.000 0.000 17 N HA 0.311 5.048 4.740 -0.006 0.000 0.000 17 N C 0.418 175.919 175.510 -0.016 0.000 0.000 17 N CA -0.748 52.278 53.050 -0.040 0.000 0.000 17 N CB 0.861 39.310 38.487 -0.063 0.000 0.000 17 N HN -0.171 nan 8.380 nan 0.000 0.000 18 S N -0.842 114.851 115.700 -0.012 0.000 2.382 18 S HA -0.098 4.368 4.470 -0.006 0.000 0.228 18 S C 1.243 175.850 174.600 0.011 0.000 1.027 18 S CA 0.996 59.198 58.200 0.002 0.000 0.991 18 S CB -0.350 62.849 63.200 -0.001 0.000 0.823 18 S HN 0.460 nan 8.310 nan 0.000 0.469 19 K N 0.833 121.233 120.400 0.000 0.000 2.211 19 K HA 0.170 4.486 4.320 -0.006 0.000 0.203 19 K C 0.630 177.250 176.600 0.033 0.000 1.050 19 K CA 0.364 56.658 56.287 0.011 0.000 0.945 19 K CB -0.296 32.199 32.500 -0.008 0.000 0.732 19 K HN 0.297 nan 8.250 nan 0.000 0.451 20 S N 0.288 116.001 115.700 0.022 0.000 2.653 20 S HA 0.237 4.703 4.470 -0.006 0.000 0.268 20 S C -1.402 173.225 174.600 0.044 0.000 1.153 20 S CA -0.543 57.692 58.200 0.058 0.000 1.036 20 S CB 1.156 64.397 63.200 0.069 0.000 1.103 20 S HN 0.012 nan 8.310 nan 0.000 0.466 21 T N 5.465 120.103 114.554 0.140 0.000 2.809 21 T HA 0.531 4.877 4.350 -0.006 0.000 0.296 21 T C -1.378 173.537 174.700 0.358 0.000 1.015 21 T CA -0.258 61.937 62.100 0.159 0.000 0.954 21 T CB 0.211 69.137 68.868 0.097 0.000 0.950 21 T HN 0.506 nan 8.240 nan 0.000 0.450 22 W N 4.182 125.493 121.300 0.018 0.000 2.761 22 W HA 0.780 5.439 4.660 -0.001 0.000 0.340 22 W C -0.827 175.691 176.519 -0.001 0.000 1.072 22 W CA -1.540 55.789 57.345 -0.026 0.000 1.215 22 W CB 1.158 30.558 29.460 -0.102 0.000 1.420 22 W HN 0.515 nan 8.180 nan 0.000 0.519 23 L N 0.394 121.750 121.223 0.223 0.000 2.568 23 L HA 0.736 5.072 4.340 -0.006 0.000 0.257 23 L C -1.239 175.711 176.870 0.133 0.000 1.024 23 L CA -1.504 53.415 54.840 0.131 0.000 0.854 23 L CB 1.267 43.348 42.059 0.037 0.000 1.460 23 L HN 0.302 nan 8.230 nan 0.000 0.409 24 I N 1.852 122.479 120.570 0.095 0.000 2.412 24 I HA 0.616 4.782 4.170 -0.006 0.000 0.296 24 I C -0.903 175.218 176.117 0.007 0.000 0.987 24 I CA -0.525 60.845 61.300 0.117 0.000 1.180 24 I CB 1.707 39.781 38.000 0.123 0.000 1.340 24 I HN 0.427 nan 8.210 nan 0.000 0.455 25 L N 5.880 127.130 121.223 0.047 0.000 2.439 25 L HA 0.433 4.769 4.340 -0.006 0.000 0.270 25 L C -0.451 176.426 176.870 0.012 0.000 0.972 25 L CA -0.804 53.927 54.840 -0.181 0.000 0.836 25 L CB 1.236 42.969 42.059 -0.544 0.000 1.255 25 L HN 0.645 nan 8.230 nan 0.000 0.404 26 H N 4.579 123.622 119.070 -0.045 0.000 2.604 26 H HA -0.226 4.328 4.556 -0.003 0.000 0.321 26 H C 0.305 175.607 175.328 -0.042 0.000 1.132 26 H CA 1.348 57.307 56.048 -0.148 0.000 1.129 26 H CB -1.405 28.290 29.762 -0.112 0.000 1.526 26 H HN 0.900 nan 8.280 nan 0.000 0.415 27 Y N -3.571 116.798 120.300 0.115 0.000 4.897 27 Y HA -0.353 4.192 4.550 -0.009 0.000 0.263 27 Y C 1.000 176.956 175.900 0.093 0.000 0.945 27 Y CA 1.204 59.362 58.100 0.096 0.000 1.858 27 Y CB -0.862 37.651 38.460 0.089 0.000 1.296 27 Y HN 0.282 nan 8.280 nan 0.000 0.490 28 K N 1.290 121.838 120.400 0.247 0.000 2.130 28 K HA 0.586 4.902 4.320 -0.006 0.000 0.268 28 K C -0.278 176.340 176.600 0.030 0.000 0.983 28 K CA -0.600 55.732 56.287 0.075 0.000 0.893 28 K CB 2.343 34.816 32.500 -0.044 0.000 1.066 28 K HN -0.157 nan 8.250 nan 0.000 0.450 29 V N 3.712 123.535 119.914 -0.152 0.000 2.394 29 V HA 0.260 4.376 4.120 -0.006 0.000 0.282 29 V C -1.054 174.774 176.094 -0.443 0.000 1.031 29 V CA -0.690 61.501 62.300 -0.181 0.000 0.881 29 V CB 0.252 31.927 31.823 -0.247 0.000 0.982 29 V HN 0.548 nan 8.190 nan 0.000 0.451 30 Y N 1.930 122.077 120.300 -0.255 0.000 2.364 30 Y HA 0.458 5.003 4.550 -0.008 0.000 0.340 30 Y C 0.126 175.845 175.900 -0.302 0.000 0.975 30 Y CA -1.327 56.632 58.100 -0.235 0.000 1.089 30 Y CB 1.443 39.810 38.460 -0.156 0.000 1.192 30 Y HN 0.561 nan 8.280 nan 0.000 0.454 31 D N 4.044 124.333 120.400 -0.185 0.000 2.396 31 D HA 0.235 4.871 4.640 -0.006 0.000 0.225 31 D C -0.105 176.212 176.300 0.029 0.000 1.121 31 D CA -0.002 53.925 54.000 -0.121 0.000 0.853 31 D CB 0.771 41.467 40.800 -0.172 0.000 1.043 31 D HN 0.676 nan 8.370 nan 0.000 0.500 32 L N 3.010 124.247 121.223 0.024 0.000 2.700 32 L HA 0.074 4.410 4.340 -0.006 0.000 0.234 32 L C 1.966 178.836 176.870 0.000 0.000 1.156 32 L CA -0.136 54.634 54.840 -0.117 0.000 0.946 32 L CB 0.043 42.045 42.059 -0.095 0.000 1.216 32 L HN 0.286 nan 8.230 nan 0.000 0.493 33 T N 0.196 114.804 114.554 0.090 0.000 2.653 33 T HA -0.247 4.099 4.350 -0.006 0.000 0.268 33 T C 1.738 176.486 174.700 0.080 0.000 1.035 33 T CA 1.628 63.786 62.100 0.098 0.000 1.154 33 T CB -0.099 68.852 68.868 0.137 0.000 0.862 33 T HN 0.353 nan 8.240 nan 0.000 0.441 34 K N -0.224 120.243 120.400 0.110 0.000 2.487 34 K HA 0.183 4.499 4.320 -0.006 0.000 0.192 34 K C 1.541 178.238 176.600 0.160 0.000 1.027 34 K CA 0.203 56.571 56.287 0.135 0.000 1.054 34 K CB -0.034 32.577 32.500 0.185 0.000 0.824 34 K HN 0.406 nan 8.250 nan 0.000 0.510 35 F N 0.937 120.812 119.950 -0.124 0.000 2.714 35 F HA 0.102 4.624 4.527 -0.008 0.000 0.294 35 F C 1.459 177.212 175.800 -0.078 0.000 1.120 35 F CA 0.018 57.910 58.000 -0.179 0.000 1.398 35 F CB 0.224 38.838 39.000 -0.643 0.000 1.120 35 F HN -0.148 nan 8.300 nan 0.000 0.589 36 L N 0.546 121.684 121.223 -0.142 0.000 2.034 36 L HA -0.299 4.037 4.340 -0.006 0.000 0.217 36 L C 1.956 178.714 176.870 -0.187 0.000 1.077 36 L CA 1.945 56.687 54.840 -0.164 0.000 0.769 36 L CB -0.751 41.275 42.059 -0.056 0.000 0.890 36 L HN 0.222 nan 8.230 nan 0.000 0.435 37 E N -0.718 119.402 120.200 -0.132 0.000 2.481 37 E HA -0.100 4.246 4.350 -0.006 0.000 0.195 37 E C 1.573 178.092 176.600 -0.135 0.000 1.047 37 E CA 0.331 56.671 56.400 -0.101 0.000 0.867 37 E CB 0.157 29.832 29.700 -0.042 0.000 0.858 37 E HN 0.507 nan 8.360 nan 0.000 0.513 38 E N 0.131 120.186 120.200 -0.241 0.000 2.389 38 E HA -0.010 4.336 4.350 -0.006 0.000 0.199 38 E C 0.498 176.881 176.600 -0.362 0.000 0.978 38 E CA 0.026 56.303 56.400 -0.204 0.000 0.912 38 E CB -0.057 29.631 29.700 -0.020 0.000 0.907 38 E HN 0.362 nan 8.360 nan 0.000 0.494 39 H N 2.834 121.352 119.070 -0.920 0.000 3.157 39 H HA -0.020 4.533 4.556 -0.006 0.000 0.299 39 H C -1.586 173.602 175.328 -0.232 0.000 0.961 39 H CA -1.106 54.478 56.048 -0.773 0.000 1.428 39 H CB 1.199 30.526 29.762 -0.725 0.000 1.459 39 H HN -0.184 nan 8.280 nan 0.000 0.566 40 P HA -0.081 nan 4.420 nan 0.000 0.218 40 P C 1.277 178.303 177.300 -0.457 0.000 1.149 40 P CA 1.473 64.392 63.100 -0.302 0.000 0.817 40 P CB 0.085 31.701 31.700 -0.140 0.000 0.785 41 G N -1.565 106.648 108.800 -0.980 0.000 2.920 41 G HA2 0.367 4.323 3.960 -0.006 0.000 0.208 41 G HA3 0.367 4.323 3.960 -0.006 0.000 0.208 41 G C 0.625 175.372 174.900 -0.255 0.000 1.159 41 G CA 0.360 45.116 45.100 -0.573 0.000 0.784 41 G HN 0.570 nan 8.290 nan 0.000 0.535 42 G N -0.390 108.270 108.800 -0.234 0.000 2.707 42 G HA2 -0.178 3.778 3.960 -0.006 0.000 0.686 42 G HA3 -0.178 3.778 3.960 -0.006 0.000 0.686 42 G C 0.292 175.260 174.900 0.113 0.000 1.315 42 G CA 0.214 45.296 45.100 -0.031 0.000 0.832 42 G HN 0.269 nan 8.290 nan 0.000 0.573 43 E N -0.037 120.184 120.200 0.035 0.000 2.170 43 E HA 0.200 4.547 4.350 -0.006 0.000 0.191 43 E C 2.692 179.312 176.600 0.034 0.000 0.981 43 E CA 1.366 57.780 56.400 0.023 0.000 0.830 43 E CB -0.201 29.493 29.700 -0.011 0.000 0.775 43 E HN 1.057 nan 8.360 nan 0.000 0.470 44 A N 1.294 124.134 122.820 0.033 0.000 1.883 44 A HA -0.193 4.123 4.320 -0.006 0.000 0.217 44 A C 2.438 180.047 177.584 0.042 0.000 1.186 44 A CA 2.057 54.111 52.037 0.029 0.000 0.624 44 A CB -1.178 17.834 19.000 0.021 0.000 0.822 44 A HN 0.333 nan 8.150 nan 0.000 0.444 45 V N -2.035 117.921 119.914 0.070 0.000 2.594 45 V HA -0.168 3.948 4.120 -0.006 0.000 0.253 45 V C 2.179 178.310 176.094 0.062 0.000 1.069 45 V CA 1.904 64.252 62.300 0.080 0.000 1.082 45 V CB -0.917 30.983 31.823 0.129 0.000 0.680 45 V HN 0.464 nan 8.190 nan 0.000 0.469 46 L N -1.036 120.213 121.223 0.042 0.000 2.084 46 L HA 0.061 4.397 4.340 -0.006 0.000 0.202 46 L C 3.109 179.986 176.870 0.011 0.000 1.074 46 L CA 1.158 55.996 54.840 -0.003 0.000 0.757 46 L CB -0.673 41.353 42.059 -0.055 0.000 0.918 46 L HN 0.151 nan 8.230 nan 0.000 0.444 47 R N 0.503 121.012 120.500 0.014 0.000 2.117 47 R HA -0.165 4.171 4.340 -0.006 0.000 0.243 47 R C 2.229 178.539 176.300 0.016 0.000 1.143 47 R CA 1.592 57.700 56.100 0.014 0.000 0.968 47 R CB -0.686 29.620 30.300 0.010 0.000 0.863 47 R HN 0.368 nan 8.270 nan 0.000 0.444 48 A N 0.808 123.640 122.820 0.020 0.000 2.015 48 A HA -0.130 4.187 4.320 -0.006 0.000 0.219 48 A C 1.809 179.407 177.584 0.023 0.000 1.163 48 A CA 1.074 53.123 52.037 0.020 0.000 0.646 48 A CB -0.065 18.949 19.000 0.024 0.000 0.806 48 A HN 0.266 nan 8.150 nan 0.000 0.448 49 Q N -0.571 119.245 119.800 0.026 0.000 2.319 49 Q HA 0.321 4.657 4.340 -0.006 0.000 0.202 49 Q C 0.689 176.709 176.000 0.034 0.000 0.896 49 Q CA 0.442 56.262 55.803 0.028 0.000 0.942 49 Q CB -0.130 28.625 28.738 0.028 0.000 1.083 49 Q HN 0.585 nan 8.270 nan 0.000 0.510 50 A N 0.548 123.389 122.820 0.035 0.000 2.561 50 A HA 0.330 4.646 4.320 -0.006 0.000 0.234 50 A C 1.287 178.905 177.584 0.056 0.000 1.055 50 A CA 1.128 53.196 52.037 0.052 0.000 0.756 50 A CB -0.300 18.725 19.000 0.041 0.000 0.986 50 A HN 0.542 nan 8.150 nan 0.000 0.505 51 G N 0.804 109.660 108.800 0.093 0.000 2.143 51 G HA2 0.183 4.139 3.960 -0.006 0.000 0.249 51 G HA3 0.183 4.139 3.960 -0.006 0.000 0.249 51 G C 0.872 175.825 174.900 0.088 0.000 0.981 51 G CA 0.778 45.931 45.100 0.089 0.000 0.665 51 G HN 2.358 nan 8.290 nan 0.000 0.528 52 G N -1.343 107.508 108.800 0.085 0.000 2.749 52 G HA2 0.534 4.491 3.960 -0.006 0.000 0.300 52 G HA3 0.534 4.491 3.960 -0.006 0.000 0.300 52 G C -1.802 173.137 174.900 0.066 0.000 1.352 52 G CA 0.226 45.369 45.100 0.072 0.000 0.789 52 G HN 0.288 nan 8.290 nan 0.000 0.509 53 D N 0.289 120.721 120.400 0.053 0.000 2.316 53 D HA 0.511 5.148 4.640 -0.006 0.000 0.245 53 D C 0.678 176.983 176.300 0.009 0.000 1.171 53 D CA 0.062 54.083 54.000 0.035 0.000 0.856 53 D CB 1.368 42.196 40.800 0.047 0.000 1.090 53 D HN 0.501 nan 8.370 nan 0.000 0.476 54 A N 3.138 125.945 122.820 -0.022 0.000 2.535 54 A HA 0.133 4.449 4.320 -0.006 0.000 0.273 54 A C 1.730 179.298 177.584 -0.027 0.000 1.267 54 A CA -0.224 51.805 52.037 -0.014 0.000 0.940 54 A CB 0.028 19.021 19.000 -0.011 0.000 1.101 54 A HN 0.559 nan 8.150 nan 0.000 0.521 55 T N 0.604 115.098 114.554 -0.099 0.000 2.665 55 T HA -0.217 4.130 4.350 -0.006 0.000 0.268 55 T C 2.255 176.936 174.700 -0.031 0.000 1.035 55 T CA 2.025 64.014 62.100 -0.186 0.000 1.151 55 T CB -0.270 68.384 68.868 -0.357 0.000 0.862 55 T HN 0.632 nan 8.240 nan 0.000 0.438 56 A N 1.956 124.772 122.820 -0.006 0.000 1.877 56 A HA -0.143 4.173 4.320 -0.006 0.000 0.216 56 A C 2.191 179.818 177.584 0.073 0.000 1.186 56 A CA 1.966 54.024 52.037 0.034 0.000 0.620 56 A CB -0.912 18.103 19.000 0.024 0.000 0.822 56 A HN 0.554 nan 8.150 nan 0.000 0.443 57 N N -1.320 117.428 118.700 0.081 0.000 2.166 57 N HA -0.128 4.608 4.740 -0.006 0.000 0.186 57 N C 1.385 176.991 175.510 0.161 0.000 1.019 57 N CA 1.561 54.670 53.050 0.099 0.000 0.856 57 N CB -0.340 38.201 38.487 0.090 0.000 0.993 57 N HN 0.535 nan 8.380 nan 0.000 0.426 58 F N 1.929 121.898 119.950 0.031 0.000 2.102 58 F HA -0.096 4.426 4.527 -0.007 0.000 0.298 58 F C 2.121 178.020 175.800 0.165 0.000 1.105 58 F CA 1.313 59.361 58.000 0.078 0.000 1.239 58 F CB 0.015 38.965 39.000 -0.082 0.000 0.991 58 F HN -0.033 nan 8.300 nan 0.000 0.474 59 E N 0.458 120.764 120.200 0.177 0.000 2.152 59 E HA -0.096 4.250 4.350 -0.006 0.000 0.192 59 E C 2.364 178.976 176.600 0.020 0.000 0.983 59 E CA 0.961 57.412 56.400 0.086 0.000 0.818 59 E CB -0.728 29.070 29.700 0.163 0.000 0.758 59 E HN 0.486 nan 8.360 nan 0.000 0.467 60 A N 1.288 124.127 122.820 0.032 0.000 2.019 60 A HA -0.128 4.188 4.320 -0.006 0.000 0.219 60 A C 2.427 179.994 177.584 -0.028 0.000 1.164 60 A CA 1.587 53.630 52.037 0.009 0.000 0.644 60 A CB -0.512 18.501 19.000 0.022 0.000 0.805 60 A HN 0.203 nan 8.150 nan 0.000 0.449 61 V N -3.503 116.376 119.914 -0.057 0.000 3.235 61 V HA 0.439 4.555 4.120 -0.006 0.000 0.259 61 V C 1.349 177.325 176.094 -0.197 0.000 1.133 61 V CA 0.413 62.635 62.300 -0.131 0.000 1.128 61 V CB -1.433 30.283 31.823 -0.178 0.000 0.757 61 V HN 1.544 nan 8.190 nan 0.000 0.469 62 G N 0.906 109.605 108.800 -0.168 0.000 2.417 62 G HA2 -0.239 3.718 3.960 -0.006 0.000 0.291 62 G HA3 -0.239 3.718 3.960 -0.006 0.000 0.291 62 G C -0.308 174.472 174.900 -0.200 0.000 1.094 62 G CA 0.302 45.315 45.100 -0.145 0.000 1.146 62 G HN 0.823 nan 8.290 nan 0.000 0.519 63 H N 0.625 119.519 119.070 -0.293 0.000 2.790 63 H HA 0.460 5.012 4.556 -0.007 0.000 0.358 63 H C 1.548 176.817 175.328 -0.098 0.000 1.103 63 H CA 0.854 56.767 56.048 -0.226 0.000 1.426 63 H CB 0.860 30.388 29.762 -0.389 0.000 1.424 63 H HN 0.663 nan 8.280 nan 0.000 0.599 64 S N 1.005 116.748 115.700 0.071 0.000 2.626 64 S HA 0.010 4.477 4.470 -0.006 0.000 0.257 64 S C 1.263 175.915 174.600 0.086 0.000 1.288 64 S CA -0.132 58.102 58.200 0.057 0.000 0.980 64 S CB 0.770 63.997 63.200 0.046 0.000 0.975 64 S HN 0.684 nan 8.310 nan 0.000 0.577 65 T N 0.923 115.514 114.554 0.062 0.000 2.777 65 T HA -0.070 4.276 4.350 -0.006 0.000 0.266 65 T C 1.218 175.962 174.700 0.073 0.000 1.040 65 T CA 1.448 63.586 62.100 0.062 0.000 1.141 65 T CB -0.625 68.267 68.868 0.040 0.000 0.868 65 T HN 0.606 nan 8.240 nan 0.000 0.444 66 D N 1.426 121.869 120.400 0.071 0.000 2.123 66 D HA -0.047 4.589 4.640 -0.006 0.000 0.196 66 D C 2.380 178.744 176.300 0.106 0.000 0.992 66 D CA 1.274 55.319 54.000 0.075 0.000 0.833 66 D CB -0.338 40.505 40.800 0.071 0.000 0.954 66 D HN 0.399 nan 8.370 nan 0.000 0.455 67 A N 1.151 124.059 122.820 0.147 0.000 1.877 67 A HA -0.187 4.129 4.320 -0.006 0.000 0.216 67 A C 2.219 179.914 177.584 0.185 0.000 1.186 67 A CA 1.318 53.481 52.037 0.210 0.000 0.620 67 A CB -0.450 18.743 19.000 0.322 0.000 0.822 67 A HN 0.125 nan 8.150 nan 0.000 0.443 68 R N -0.368 120.240 120.500 0.180 0.000 2.096 68 R HA -0.107 4.230 4.340 -0.006 0.000 0.235 68 R C 2.166 178.531 176.300 0.107 0.000 1.127 68 R CA 1.521 57.728 56.100 0.178 0.000 0.968 68 R CB -0.297 30.105 30.300 0.170 0.000 0.861 68 R HN 0.674 nan 8.270 nan 0.000 0.440 69 E N 0.527 120.773 120.200 0.077 0.000 2.077 69 E HA -0.208 4.138 4.350 -0.006 0.000 0.193 69 E C 1.942 178.551 176.600 0.014 0.000 0.989 69 E CA 1.011 57.434 56.400 0.037 0.000 0.800 69 E CB -0.109 29.607 29.700 0.027 0.000 0.746 69 E HN 0.110 nan 8.360 nan 0.000 0.452 70 L N 1.349 122.589 121.223 0.028 0.000 2.083 70 L HA -0.178 4.159 4.340 -0.006 0.000 0.209 70 L C 2.383 179.230 176.870 -0.038 0.000 1.083 70 L CA 2.161 56.990 54.840 -0.018 0.000 0.752 70 L CB -0.675 41.409 42.059 0.041 0.000 0.899 70 L HN 0.070 nan 8.230 nan 0.000 0.433 71 S N -0.890 114.845 115.700 0.059 0.000 2.402 71 S HA -0.282 4.184 4.470 -0.006 0.000 0.233 71 S C 1.960 176.691 174.600 0.218 0.000 1.030 71 S CA 1.444 59.734 58.200 0.150 0.000 1.003 71 S CB -0.724 62.495 63.200 0.031 0.000 0.813 71 S HN 0.598 nan 8.310 nan 0.000 0.477 72 K N 1.095 121.540 120.400 0.076 0.000 2.103 72 K HA -0.106 4.211 4.320 -0.006 0.000 0.207 72 K C 2.533 179.051 176.600 -0.136 0.000 1.048 72 K CA 1.727 58.012 56.287 -0.004 0.000 0.930 72 K CB -0.816 31.663 32.500 -0.035 0.000 0.716 72 K HN 0.797 nan 8.250 nan 0.000 0.444 73 T N -1.260 113.129 114.554 -0.275 0.000 2.977 73 T HA -0.100 4.246 4.350 -0.006 0.000 0.271 73 T C 1.312 175.700 174.700 -0.519 0.000 1.105 73 T CA 0.807 62.643 62.100 -0.440 0.000 1.116 73 T CB -0.240 68.265 68.868 -0.605 0.000 0.878 73 T HN 0.025 nan 8.240 nan 0.000 0.509 74 F N 0.951 120.849 119.950 -0.087 0.000 2.727 74 F HA 0.499 5.024 4.527 -0.004 0.000 0.302 74 F C 0.829 176.492 175.800 -0.229 0.000 1.097 74 F CA -1.630 56.314 58.000 -0.093 0.000 1.330 74 F CB -0.307 38.684 39.000 -0.015 0.000 1.084 74 F HN 0.150 nan 8.300 nan 0.000 0.578 75 I N 2.511 122.930 120.570 -0.251 0.000 2.556 75 I HA 0.004 4.170 4.170 -0.006 0.000 0.284 75 I C 1.303 177.222 176.117 -0.330 0.000 1.114 75 I CA 0.253 61.249 61.300 -0.506 0.000 1.418 75 I CB 0.799 38.499 38.000 -0.500 0.000 1.394 75 I HN 0.161 nan 8.210 nan 0.000 0.552 76 I N 2.157 122.505 120.570 -0.369 0.000 4.240 76 I HA 0.619 4.785 4.170 -0.006 0.000 0.331 76 I C 0.592 176.642 176.117 -0.111 0.000 1.381 76 I CA -0.164 60.976 61.300 -0.266 0.000 1.136 76 I CB 0.561 38.310 38.000 -0.419 0.000 1.137 76 I HN 0.661 nan 8.210 nan 0.000 0.411 77 G N 0.840 109.565 108.800 -0.126 0.000 2.333 77 G HA2 0.299 4.255 3.960 -0.006 0.000 0.288 77 G HA3 0.299 4.255 3.960 -0.006 0.000 0.288 77 G C -1.948 172.963 174.900 0.019 0.000 1.286 77 G CA -0.683 44.423 45.100 0.009 0.000 0.865 77 G HN 0.203 nan 8.290 nan 0.000 0.506 78 E N -1.146 119.135 120.200 0.135 0.000 2.359 78 E HA 0.545 4.891 4.350 -0.006 0.000 0.266 78 E C -1.060 175.723 176.600 0.306 0.000 0.920 78 E CA -1.010 55.513 56.400 0.205 0.000 0.788 78 E CB 2.882 32.729 29.700 0.245 0.000 1.279 78 E HN 0.459 nan 8.360 nan 0.000 0.438 79 L N 2.689 124.036 121.223 0.207 0.000 2.410 79 L HA 0.055 4.391 4.340 -0.006 0.000 0.273 79 L C 0.119 176.986 176.870 -0.006 0.000 1.144 79 L CA 0.115 55.043 54.840 0.147 0.000 0.863 79 L CB 0.120 42.236 42.059 0.096 0.000 1.140 79 L HN 0.527 nan 8.230 nan 0.000 0.463 80 H N 7.095 126.108 119.070 -0.095 0.000 3.094 80 H HA -0.007 4.545 4.556 -0.006 0.000 0.320 80 H C -1.837 173.229 175.328 -0.437 0.000 1.000 80 H CA -0.751 55.065 56.048 -0.386 0.000 1.413 80 H CB 0.973 30.625 29.762 -0.184 0.000 1.405 80 H HN 0.558 nan 8.280 nan 0.000 0.586 81 P HA -0.167 nan 4.420 nan 0.000 0.217 81 P C 0.947 178.153 177.300 -0.157 0.000 1.151 81 P CA 1.485 64.299 63.100 -0.477 0.000 0.849 81 P CB 0.299 31.659 31.700 -0.567 0.000 0.787 82 D N -1.310 119.180 120.400 0.150 0.000 2.350 82 D HA -0.091 4.545 4.640 -0.006 0.000 0.216 82 D C 0.904 177.211 176.300 0.012 0.000 0.968 82 D CA 0.946 55.000 54.000 0.089 0.000 0.894 82 D CB -0.317 40.538 40.800 0.091 0.000 0.909 82 D HN 0.211 nan 8.370 nan 0.000 0.520 83 D N -0.140 120.268 120.400 0.012 0.000 2.369 83 D HA 0.072 4.709 4.640 -0.006 0.000 0.211 83 D C 0.872 177.146 176.300 -0.043 0.000 1.077 83 D CA -0.018 53.973 54.000 -0.014 0.000 0.842 83 D CB 0.845 41.653 40.800 0.014 0.000 0.947 83 D HN 0.171 nan 8.370 nan 0.000 0.509 84 R N 0.000 120.423 120.500 -0.128 0.000 2.786 84 R HA 0.000 4.336 4.340 -0.006 0.000 0.208 84 R CA 0.000 55.980 56.100 -0.199 0.000 0.921 84 R CB 0.000 29.954 30.300 -0.577 0.000 0.687 84 R HN 0.000 nan 8.270 nan 0.000 0.535